PC-Compounds ::= {
{
id {
id cid 71752960
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
26,
26,
27,
27,
28,
28,
28,
29,
30,
30,
31,
31,
31,
32,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
40,
40,
40,
41,
42,
42,
42,
43,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
51,
52,
52,
53,
53,
54,
55,
55,
55,
56,
57,
57,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
62,
63,
63,
63,
64,
64,
64,
65,
65
},
aid2 {
25,
41,
23,
82,
33,
46,
33,
39,
51,
41,
44,
59,
44,
64,
124,
65,
125,
66,
126,
67,
127,
66,
67,
20,
27,
31,
22,
29,
35,
43,
54,
101,
49,
50,
55,
20,
22,
24,
26,
21,
68,
25,
28,
30,
23,
69,
25,
33,
27,
70,
71,
72,
29,
34,
73,
74,
36,
75,
76,
37,
32,
77,
32,
78,
79,
80,
38,
81,
83,
84,
85,
86,
87,
88,
39,
89,
39,
40,
42,
43,
44,
45,
47,
90,
91,
48,
92,
93,
94,
95,
96,
97,
49,
52,
98,
50,
53,
99,
100,
102,
103,
104,
105,
106,
56,
107,
54,
57,
58,
56,
108,
109,
60,
61,
110,
62,
111,
112,
113,
114,
63,
115,
116,
62,
117,
118,
119,
120,
121,
65,
66,
122,
67,
123
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 20,
top 22,
bottom 24,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 15,
top 21,
bottom 19,
below 68,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 20,
top 25,
bottom 28,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 16,
top 23,
bottom 19,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 22,
bottom 25,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 1,
top 21,
bottom 23,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 38,
top 42,
bottom 43,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 42,
top 49,
bottom 52,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 9,
top 65,
bottom 66,
below 122,
parity any,
type tetrahedral
},
tetrahedral {
center 65,
above 10,
top 64,
bottom 67,
below 123,
parity any,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127
},
conformers {
{
x {
{ 127498, 10, -4 },
{ 140173, 10, -4 },
{ 147604, 10, -4 },
{ 145526, 10, -4 },
{ 141198, 10, -4 },
{ 14037, 10, -3 },
{ 12318, 10, -3 },
{ 110419, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 48671, 10, -4 },
{ 5369, 10, -4 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 103234, 10, -4 },
{ 134029, 10, -4 },
{ 105306, 10, -4 },
{ 124323, 10, -4 },
{ 118631, 10, -4 },
{ 112377, 10, -4 },
{ 115265, 10, -4 },
{ 127774, 10, -4 },
{ 130662, 10, -4 },
{ 11478, 10, -3 },
{ 124408, 10, -4 },
{ 121997, 10, -4 },
{ 100345, 10, -4 },
{ 118355, 10, -4 },
{ 13114, 10, -3 },
{ 109011, 10, -4 },
{ 96979, 10, -4 },
{ 99868, 10, -4 },
{ 138094, 10, -4 },
{ 119109, 10, -4 },
{ 143539, 10, -4 },
{ 111664, 10, -4 },
{ 137395, 10, -4 },
{ 125363, 10, -4 },
{ 134506, 10, -4 },
{ 122273, 10, -4 },
{ 130588, 10, -4 },
{ 131784, 10, -4 },
{ 113363, 10, -4 },
{ 117733, 10, -4 },
{ 123897, 10, -4 },
{ 155036, 10, -4 },
{ 136324, 10, -4 },
{ 110273, 10, -4 },
{ 133233, 10, -4 },
{ 114813, 10, -4 },
{ 150979, 10, -4 },
{ 143616, 10, -4 },
{ 100332, 10, -4 },
{ 97268, 10, -4 },
{ 132246, 10, -4 },
{ 141632, 10, -4 },
{ 93516, 10, -4 },
{ 87176, 10, -4 },
{ 134664, 10, -4 },
{ 149236, 10, -4 },
{ 83373, 10, -4 },
{ 80182, 10, -4 },
{ 147414, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 10975, 10, -3 },
{ 136088, 10, -4 },
{ 120543, 10, -4 },
{ 112368, 10, -4 },
{ 130473, 10, -4 },
{ 98013, 10, -4 },
{ 94521, 10, -4 },
{ 122172, 10, -4 },
{ 12383, 10, -3 },
{ 110927, 10, -4 },
{ 93162, 10, -4 },
{ 91505, 10, -4 },
{ 95719, 10, -4 },
{ 113044, 10, -4 },
{ 144322, 10, -4 },
{ 145455, 10, -4 },
{ 149436, 10, -4 },
{ 141623, 10, -4 },
{ 107057, 10, -4 },
{ 107515, 10, -4 },
{ 116272, 10, -4 },
{ 143459, 10, -4 },
{ 132108, 10, -4 },
{ 137848, 10, -4 },
{ 11929, 10, -3 },
{ 119749, 10, -4 },
{ 128505, 10, -4 },
{ 150887, 10, -4 },
{ 159643, 10, -4 },
{ 159185, 10, -4 },
{ 143124, 10, -4 },
{ 139425, 10, -4 },
{ 134522, 10, -4 },
{ 101313, 10, -4 },
{ 114488, 10, -4 },
{ 108748, 10, -4 },
{ 14969, 10, -3 },
{ 157044, 10, -4 },
{ 152268, 10, -4 },
{ 149524, 10, -4 },
{ 135443, 10, -4 },
{ 127613, 10, -4 },
{ 95495, 10, -4 },
{ 85334, 10, -4 },
{ 134988, 10, -4 },
{ 140855, 10, -4 },
{ 134339, 10, -4 },
{ 152383, 10, -4 },
{ 155043, 10, -4 },
{ 79239, 10, -4 },
{ 74124, 10, -4 },
{ 15351, 10, -3 },
{ 146284, 10, -4 },
{ 141317, 10, -4 },
{ 3672, 10, -3 },
{ 1732, 10, -3 },
{ 3672, 10, -3 },
{ 1732, 10, -3 },
{ 5404, 10, -3 },
{ 0, 10, 0 }
},
y {
{ 2155, 10, -3 },
{ 41096, 10, -4 },
{ 34405, 10, -4 },
{ 24624, 10, -4 },
{ 85999, 10, -4 },
{ 996, 10, -3 },
{ 72725, 10, -4 },
{ 74293, 10, -4 },
{ 83064, 10, -4 },
{ 58064, 10, -4 },
{ 73064, 10, -4 },
{ 68064, 10, -4 },
{ 58064, 10, -4 },
{ 83064, 10, -4 },
{ 43836, 10, -4 },
{ 53842, 10, -4 },
{ 8874, 10, -3 },
{ 116073, 10, -4 },
{ 48839, 10, -4 },
{ 41893, 10, -4 },
{ 33004, 10, -4 },
{ 46896, 10, -4 },
{ 38006, 10, -4 },
{ 59196, 10, -4 },
{ 3106, 10, -3 },
{ 64675, 10, -4 },
{ 52726, 10, -4 },
{ 23493, 10, -4 },
{ 62732, 10, -4 },
{ 26057, 10, -4 },
{ 3689, 10, -3 },
{ 28, 10, -1 },
{ 31315, 10, -4 },
{ 73565, 10, -4 },
{ 56932, 10, -4 },
{ 16062, 10, -4 },
{ 69678, 10, -4 },
{ 80511, 10, -4 },
{ 78568, 10, -4 },
{ 90022, 10, -4 },
{ 12039, 10, -4 },
{ 93112, 10, -4 },
{ 94562, 10, -4 },
{ 81112, 10, -4 },
{ 4608, 10, -4 },
{ 27714, 10, -4 },
{ 102022, 10, -4 },
{ 104072, 10, -4 },
{ 111533, 10, -4 },
{ 112982, 10, -4 },
{ 8392, 10, -3 },
{ 108888, 10, -4 },
{ 104047, 10, -4 },
{ 9459, 10, -3 },
{ 122201, 10, -4 },
{ 118706, 10, -4 },
{ 111842, 10, -4 },
{ 92272, 10, -4 },
{ 73327, 10, -4 },
{ 1252, 10, -2 },
{ 109758, 10, -4 },
{ 99908, 10, -4 },
{ 135033, 10, -4 },
{ 73064, 10, -4 },
{ 68064, 10, -4 },
{ 68064, 10, -4 },
{ 73064, 10, -4 },
{ 49977, 10, -4 },
{ 45129, 10, -4 },
{ 61482, 10, -4 },
{ 64907, 10, -4 },
{ 29771, 10, -4 },
{ 58471, 10, -4 },
{ 50601, 10, -4 },
{ 18607, 10, -4 },
{ 26404, 10, -4 },
{ 20161, 10, -4 },
{ 41776, 10, -4 },
{ 3398, 10, -3 },
{ 23393, 10, -4 },
{ 74854, 10, -4 },
{ 45704, 10, -4 },
{ 51036, 10, -4 },
{ 58848, 10, -4 },
{ 62829, 10, -4 },
{ 2021, 10, -3 },
{ 11454, 10, -4 },
{ 11913, 10, -4 },
{ 68389, 10, -4 },
{ 8692, 10, -3 },
{ 91823, 10, -4 },
{ 8756, 10, -4 },
{ 0, 10, 0 },
{ 459, 10, -4 },
{ 23106, 10, -4 },
{ 23565, 10, -4 },
{ 32322, 10, -4 },
{ 96923, 10, -4 },
{ 111857, 10, -4 },
{ 117597, 10, -4 },
{ 83996, 10, -4 },
{ 119174, 10, -4 },
{ 114272, 10, -4 },
{ 77856, 10, -4 },
{ 82631, 10, -4 },
{ 89985, 10, -4 },
{ 107008, 10, -4 },
{ 127513, 10, -4 },
{ 126322, 10, -4 },
{ 117717, 10, -4 },
{ 86352, 10, -4 },
{ 67136, 10, -4 },
{ 73651, 10, -4 },
{ 79518, 10, -4 },
{ 119858, 10, -4 },
{ 127371, 10, -4 },
{ 114378, 10, -4 },
{ 9859, 10, -3 },
{ 136163, 10, -4 },
{ 141129, 10, -4 },
{ 133903, 10, -4 },
{ 76164, 10, -4 },
{ 64964, 10, -4 },
{ 86164, 10, -4 },
{ 54964, 10, -4 },
{ 69964, 10, -4 },
{ 71164, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy
},
aid1 {
17,
17,
19,
20,
21,
22,
23,
25,
26,
26,
29,
34,
37,
38,
40,
43,
47,
48,
53,
53,
54,
57,
58,
61,
64,
65
},
aid2 {
43,
54,
24,
68,
28,
69,
2,
1,
29,
34,
37,
38,
39,
39,
44,
48,
98,
53,
54,
57,
58,
61,
62,
62,
9,
10
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 182, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 17
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 13
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FBC00000000000000000000000000000162C580003060
C102000016005881F400001E00100800000F7CE19E0632CEF3C99600A80324F24C028288202122
200899217E6C980F36FEC4F59B86702867F019DBE807FBD9F39FA8000202000A00005080060408
14A000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2,3-dihydroxybutanedioic acid;methyl
(1R,9R,10S,11S,12R,19R)-11-acetoxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-methoxyc
arbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen
-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.01
6,19]nonadeca-2,4,6,13-tetraene-10-carboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,9R,10S,11S,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14R)
-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3
(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacycl
o[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylic acid methyl
ester;2,3-dihydroxybutanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2,3-dihydroxybutanedioic acid;methyl
(1R,9R,10S,11S,12R,19R)-11-acetylox
y-12-ethyl-4-[(12S,14R)-16-ethyl-12-methoxycarbonyl-1,10-diazate
tracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-penta
en-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9<
/SUP>.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxyl
ate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2,3-dihydroxybutanedioic acid;methyl
(1R,9R,10S,11S,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-methox
ycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-penta
en-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.
016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2,3-bis(oxidanyl)butanedioic acid;methyl
(1R,9R,10S,11S,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-methox
ycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-penta
en-12-yl]-5-methoxy-8-methyl-10-oxidanyl-8,16-diazapentacyclo[10.6.1.01,9.02,7
.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,9R,10S,11S,12R,19R)-11-acetoxy-4-[(12S,14R)-12-carbome
thoxy-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-
pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.
6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylic acid methyl
ester;tartaric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C45H54N4O8.C4H6O6/c1-8-27-19-28-22-44(40(51)55-6,
36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)4
7(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56
-7;5-1(3(7)8)2(6)4(9)10/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3;1
-2,5-6H,(H,7,8)(H,9,10)/t28-,37-,38+,39-,42+,43+,44-,45-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UUHYRRXICWUZHW-BUSJYKRZSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "928.41060260"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C49H60N4O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "929.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78
CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC.C(C(C(=O)O)O)(C(=O)O
)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=C[C@H]2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C
(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)C
C)OC)C(=O)OC.C(C(C(=O)O)O)(C(=O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 249, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "928.41060260"
}
},
count {
heavy-atom 67,
atom-chiral 10,
atom-chiral-def 8,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}